Methyl 2-chlorobenzeneacetate

C₉H₉ClO₂CAS 57486-68-7184.62 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₉ClO₂
Molar mass: 184.62 g/mol
Exact mass: 184.0291 Da
Boiling point: 77–78 °C (at 1.8 Torr)
logP: 2.06Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

57486-68-7

SMILES

COC(=O)Cc1ccccc1Cl

InChIKey

KHBWTRFWQROKJZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Benzeneacetic acid, 2-chloro-, methyl ester
Methyl (o-chlorophenyl)acetate
Methyl (2-chlorophenyl)acetate
2-Chlorobenzeneacetic acid methyl ester
(2-Chlorophenyl)acetic acid methyl ester

Work with Methyl 2-chlorobenzeneacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2,4-dichlorobenzeneacetate55954-23-969 % similar Methyl 1-naphthylacetate2876-78-064 % similar Methyl 2-(2-bromophenyl)acetate57486-69-863 % similar Methyl (2-hydroxyphenyl)acetate22446-37-361 % similar Methyl 2-methoxybenzeneacetate27798-60-361 % similar Methyl 2-fluorophenylacetate57486-67-661 % similar Methyl 2-(3,4-dichlorophenyl)acetate6725-44-659 % similar 1-(2-Chlorophenyl)propan-2-one6305-95-957 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl m-chlorobenzoate1128-76-3 2-Phenoxypropanoyl chloride122-35-0 Phenylmethyl 2-chloroacetate140-18-1 4-Ethoxybenzoyl chloride16331-46-7 3-(2-Chlorophenyl)propionic acid1643-28-3 Benzyloxyacetyl chloride19810-31-2 3-(4-Chlorophenyl)propanoic acid2019-34-3 3-(3-Chlorophenyl)propanoic acid21640-48-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook